4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine

C13H21N3 — CID 137471054

IUPAC4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine
SMILESC=C(CC(=C)N(C)NC1=CCCC=C1)NC
InChIInChI=1S/C13H21N3/c1-11(14-3)10-12(2)16(4)15-13-8-6-5-7-9-13/h6,8-9,14-15H,1-2,5,7,10H2,3-4H3
InChIKeyXUNFKUFOXOVBCA-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.29
Rot. Bonds6

About 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine

4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine (PubChem CID 137471054) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine.

Molecular Properties

Compound Name4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine
PubChem CID137471054
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine
SMILESC=C(CC(=C)N(C)NC1=CCCC=C1)NC
InChIInChI=1S/C13H21N3/c1-11(14-3)10-12(2)16(4)15-13-8-6-5-7-9-13/h6,8-9,14-15H,1-2,5,7,10H2,3-4H3
InChIKeyXUNFKUFOXOVBCA-UHFFFAOYSA-N
XLogP2.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine?
The IUPAC name of 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine (CID 137471054) is 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine.
What is the SMILES notation for 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine?
The canonical SMILES for 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine is C=C(CC(=C)N(C)NC1=CCCC=C1)NC.
What is the InChIKey of 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine?
The InChIKey is XUNFKUFOXOVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-11(14-3)10-12(2)16(4)15-13-8-6-5-7-9-13/h6,8-9,14-15H,1-2,5,7,10H2,3-4H3.
What are the key properties of 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine?
4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine has a molecular weight of 219.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohexa-1,5-dien-1-ylamino)-methylamino]-N-methylpenta-1,4-dien-2-amine is sourced from PubChem (CID 137471054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).